2-[(3S)-7-cyano-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

C29H32ClN5O5S — CID 140741244

About 2-[(3S)-7-cyano-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

2-[(3S)-7-cyano-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 140741244) has the molecular formula C29H32ClN5O5S and a molecular weight of 598.13 g/mol. Its IUPAC name is 2-[(3S)-7-cyano-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(3S)-7-cyano-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 140741244
• Molecular Formula: C29H32ClN5O5S
• Molecular Weight: 598.13 g/mol
• Exact Mass: 597.18
• IUPAC Name: 2-[(3S)-7-cyano-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CNC(C)(C(N)=O)[C@@H]1CN(C(=O)CS(C)(=O)=O)c2ccc(C#N)cc2N(Cc2c(C)ccc3ccccc23)C1=O.Cl
• InChI: InChI=1S/C29H31N5O5S.ClH/c1-18-9-11-20-7-5-6-8-21(20)22(18)15-34-25-13-19(14-30)10-12-24(25)33(26(35)17-40(4,38)39)16-23(27(34)36)29(2,32-3)28(31)37;/h5-13,23,32H,15-17H2,1-4H3,(H2,31,37);1H/t23-,29?;/m1./s1
• InChIKey: DXLIVVRCKSCIFA-UFMNMBQASA-N
• XLogP: 2.45
• TPSA: 153.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.13
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-7-cyano-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The IUPAC name of 2-[(3S)-7-cyano-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 140741244) is 2-[(3S)-7-cyano-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

What is the SMILES notation for 2-[(3S)-7-cyano-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The canonical SMILES for 2-[(3S)-7-cyano-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CNC(C)(C(N)=O)[C@@H]1CN(C(=O)CS(C)(=O)=O)c2ccc(C#N)cc2N(Cc2c(C)ccc3ccccc23)C1=O.Cl.

What is the InChIKey of 2-[(3S)-7-cyano-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The InChIKey is DXLIVVRCKSCIFA-UFMNMBQASA-N. The full InChI is InChI=1S/C29H31N5O5S.ClH/c1-18-9-11-20-7-5-6-8-21(20)22(18)15-34-25-13-19(14-30)10-12-24(25)33(26(35)17-40(4,38)39)16-23(27(34)36)29(2,32-3)28(31)37;/h5-13,23,32H,15-17H2,1-4H3,(H2,31,37);1H/t23-,29?;/m1./s1.

What are the key properties of 2-[(3S)-7-cyano-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

2-[(3S)-7-cyano-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 598.13 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-7-cyano-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 140741244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).